ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate

C14H19N5O4 — CID 73280503

IUPACethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
SMILESCCOC(=O)CN1C2=NC3C(C(=O)NC(=O)N3C)N2C(C)=C1C
InChIInChI=1S/C14H19N5O4/c1-5-23-9(20)6-18-7(2)8(3)19-10-11(15-13(18)19)17(4)14(22)16-12(10)21/h10-11H,5-6H2,1-4H3,(H,16,21,22)
InChIKeySALSEDGXFGMKBN-UHFFFAOYSA-N
MW321.34 g/mol
LogP-0.34
Rot. Bonds3

About ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate

ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate (PubChem CID 73280503) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
PubChem CID73280503
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Nameethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
SMILESCCOC(=O)CN1C2=NC3C(C(=O)NC(=O)N3C)N2C(C)=C1C
InChIInChI=1S/C14H19N5O4/c1-5-23-9(20)6-18-7(2)8(3)19-10-11(15-13(18)19)17(4)14(22)16-12(10)21/h10-11H,5-6H2,1-4H3,(H,16,21,22)
InChIKeySALSEDGXFGMKBN-UHFFFAOYSA-N
XLogP-0.34
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate with MolForge

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Related Compounds

methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471983
methyl 2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471984
Methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
CID 45053491
6-(3-Ethoxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280902
6-Butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280924
6-[2-(2,6-Dimethylmorpholin-4-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284275
Ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate
CID 73284331
Ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73284487
Ethyl 2-[4-(7-butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327363
Ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327369
Methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327410
Ethyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327411

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
The IUPAC name of ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate (CID 73280503) is ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate.
What is the SMILES notation for ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
The canonical SMILES for ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate is CCOC(=O)CN1C2=NC3C(C(=O)NC(=O)N3C)N2C(C)=C1C.
What is the InChIKey of ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
The InChIKey is SALSEDGXFGMKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-5-23-9(20)6-18-7(2)8(3)19-10-11(15-13(18)19)17(4)14(22)16-12(10)21/h10-11H,5-6H2,1-4H3,(H,16,21,22).
What are the key properties of ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate has a molecular weight of 321.34 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate is sourced from PubChem (CID 73280503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).